(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C22H23N3O5 — CID 42547923

IUPAC(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5/c1-28-16-9-14(10-17(29-2)20(16)30-3)19-18-15(23-22(27)24-19)12-25(21(18)26)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3,(H2,23,24,27)/t19-/m1/s1
InChIKeyZBYMIZVWQZMVGE-LJQANCHMSA-N
MW409.44 g/mol
LogP2.36
Rot. Bonds6

About (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42547923) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42547923
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5/c1-28-16-9-14(10-17(29-2)20(16)30-3)19-18-15(23-22(27)24-19)12-25(21(18)26)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3,(H2,23,24,27)/t19-/m1/s1
InChIKeyZBYMIZVWQZMVGE-LJQANCHMSA-N
XLogP2.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580741
6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42956174
6-[(3-methoxyphenyl)methyl]-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46275087
(4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099483
(4R)-6-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696172
(4R)-4-(3,4-dimethoxyphenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099481
(4S)-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387802
(4R)-4-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387770
(4S)-6-[[(2R)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547914
(4R)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547909
(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014590
(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492585

Frequently Asked Questions

What is the IUPAC name of (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42547923) is (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cc([C@H]2NC(=O)NC3=C2C(=O)N(Cc2ccccc2)C3)cc(OC)c1OC.
What is the InChIKey of (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is ZBYMIZVWQZMVGE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-28-16-9-14(10-17(29-2)20(16)30-3)19-18-15(23-22(27)24-19)12-25(21(18)26)11-13-7-5-4-6-8-13/h4-10,19H,11-12H2,1-3H3,(H2,23,24,27)/t19-/m1/s1.
What are the key properties of (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 409.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42547923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).